2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C24H18N4O2S — CID 4975068

About 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 4975068) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

• Compound Name: 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 4975068
• Molecular Formula: C24H18N4O2S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.12
• IUPAC Name: 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• SMILES: O=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)C(=Cc2cccnc2)S1
• InChI: InChI=1S/C24H18N4O2S/c29-23-26-24(22(31-23)13-16-7-6-12-25-15-16)28-20(18-10-4-5-11-21(18)30-24)14-19(27-28)17-8-2-1-3-9-17/h1-13,15,20H,14H2,(H,26,29)
• InChIKey: MKYKGTUYIKLERV-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The IUPAC name of 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 4975068) is 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

What is the SMILES notation for 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The canonical SMILES for 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)C(=Cc2cccnc2)S1.

What is the InChIKey of 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The InChIKey is MKYKGTUYIKLERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c29-23-26-24(22(31-23)13-16-7-6-12-25-15-16)28-20(18-10-4-5-11-21(18)30-24)14-19(27-28)17-8-2-1-3-9-17/h1-13,15,20H,14H2,(H,26,29).

What are the key properties of 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 426.50 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-5'-(pyridin-3-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 4975068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).